The 2-Octyl chloroformate, with the CAS registry number 15586-11-5, has the systematic name of octyl carbonochloridate. It belongs to the product category of Chloroformates. And the molecular formula of the chemical is C9H17ClO2.
The characteristics of this chemical are as followings: (1)ACD/LogP: 4.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.63; (4)ACD/LogD (pH 7.4): 4.63; (5)ACD/BCF (pH 5.5): 1939.04; (6)ACD/BCF (pH 7.4): 1939.04; (7)ACD/KOC (pH 5.5): 7849.69; (8)ACD/KOC (pH 7.4): 7849.69; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.437; (14)Molar Refractivity: 50.36 cm3; (15)Molar Volume: 191.9 cm3; (16)Polarizability: 19.96×10-24cm3; (17)Surface Tension: 31.1 dyne/cm; (18)Density: 1.003 g/cm3; (19)Flash Point: 72.1 °C; (20)Enthalpy of Vaporization: 44.73 kJ/mol; (21)Boiling Point: 211 °C at 760 mmHg; (22)Vapour Pressure: 0.187 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: ClC(=O)OCCCCCCCC
(2)InChI: InChI=1/C9H17ClO2/c1-2-3-4-5-6-7-8-12-9(10)11/h2-8H2,1H3
(3)InChIKey: VFXVAXFIFHSGNR-UHFFFAOYAJ
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